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9-Methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one
COc1ccccc1C2CC(=O)c3c(cc4c(c3OC)OCO4)O2
InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3
IHPVFYLOGNNZLA-UHFFFAOYSA-N
CSID:2723768, http://www.chemspider.com/Chemical-Structure.2723768.html (accessed 02:19, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.94 (Adapted Stein & Brown method) Melting Pt (deg C): 177.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 273.7 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.61E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.766E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -11.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7779 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2078 (months ) Biowin4 (Primary Survey Model) : 3.6491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7041 Biowin6 (MITI Non-Linear Model): 0.6012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0558 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 13.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 4.88 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.7386 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 960.3 Log Koc: 2.982 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.207 (BCF = 0.6215) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 6.61E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.607E+010 hours (6.698E+008 days) Half-Life from Model Lake : 1.754E+011 hours (7.306E+009 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05e-006 3.35 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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